6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile

C26H23F2N9O2S — CID 134455411

IUPAC6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile
SMILESCc1ccc(Nc2cc(Nc3ccc(-c4cc(C)n(C)n4)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N
InChIInChI=1S/C26H23F2N9O2S/c1-13-5-8-21(31-19(13)12-29)32-22-11-18(23-25(33-22)35-26(34-23)24(27)28)30-16-7-6-15(10-20(16)40(4,38)39)17-9-14(2)37(3)36-17/h5-11,24H,1-4H3,(H3,30,31,32,33,34,35)
InChIKeyXNGCAEIHFOSPJY-UHFFFAOYSA-N
MW563.59 g/mol
LogP5.07
Rot. Bonds7

About 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile

6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile (PubChem CID 134455411) has the molecular formula C26H23F2N9O2S and a molecular weight of 563.59 g/mol. Its IUPAC name is 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile
PubChem CID134455411
Molecular FormulaC26H23F2N9O2S
Molecular Weight563.59 g/mol
Exact Mass563.17
IUPAC Name6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile
SMILESCc1ccc(Nc2cc(Nc3ccc(-c4cc(C)n(C)n4)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N
InChIInChI=1S/C26H23F2N9O2S/c1-13-5-8-21(31-19(13)12-29)32-22-11-18(23-25(33-22)35-26(34-23)24(27)28)30-16-7-6-15(10-20(16)40(4,38)39)17-9-14(2)37(3)36-17/h5-11,24H,1-4H3,(H3,30,31,32,33,34,35)
InChIKeyXNGCAEIHFOSPJY-UHFFFAOYSA-N
XLogP5.07
TPSA154.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile (CID 134455411) is 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile is Cc1ccc(Nc2cc(Nc3ccc(-c4cc(C)n(C)n4)cc3S(C)(=O)=O)c3[nH]c(C(F)F)nc3n2)nc1C#N.
What is the InChIKey of 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile?
The InChIKey is XNGCAEIHFOSPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N9O2S/c1-13-5-8-21(31-19(13)12-29)32-22-11-18(23-25(33-22)35-26(34-23)24(27)28)30-16-7-6-15(10-20(16)40(4,38)39)17-9-14(2)37(3)36-17/h5-11,24H,1-4H3,(H3,30,31,32,33,34,35).
What are the key properties of 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile?
6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile has a molecular weight of 563.59 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(difluoromethyl)-7-[4-(1,5-dimethylpyrazol-3-yl)-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 134455411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).